2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

C34H30BBrF6N8O2 — CID 157286556

IUPAC2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESCC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.FC(F)(F)c1cccc(-c2cnn(-c3cccnc3)c2)n1.FC(F)(F)c1cccc(Br)n1
InChIInChI=1S/C14H18BN3O2.C14H9F3N4.C6H3BrF3N/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;15-14(16,17)13-5-1-4-12(20-13)10-7-19-21(9-10)11-3-2-6-18-8-11;7-5-3-1-2-4(11-5)6(8,9)10/h5-10H,1-4H3;1-9H;1-3H
InChIKeyBAHMXPGFZANCDM-UHFFFAOYSA-N
MW787.37 g/mol
LogP7.78
Rot. Bonds4

About 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 157286556) has the molecular formula C34H30BBrF6N8O2 and a molecular weight of 787.37 g/mol. Its IUPAC name is 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
PubChem CID157286556
Molecular FormulaC34H30BBrF6N8O2
Molecular Weight787.37 g/mol
Exact Mass786.17
IUPAC Name2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESCC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.FC(F)(F)c1cccc(-c2cnn(-c3cccnc3)c2)n1.FC(F)(F)c1cccc(Br)n1
InChIInChI=1S/C14H18BN3O2.C14H9F3N4.C6H3BrF3N/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;15-14(16,17)13-5-1-4-12(20-13)10-7-19-21(9-10)11-3-2-6-18-8-11;7-5-3-1-2-4(11-5)6(8,9)10/h5-10H,1-4H3;1-9H;1-3H
InChIKeyBAHMXPGFZANCDM-UHFFFAOYSA-N
XLogP7.78
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.37
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157116497
2-bromo-4-(trifluoromethyl)pyridine;methane;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine
CID 157960148
2-bromo-4-(trifluoromethyl)pyridine;(2-methylpyrazol-3-yl)boronic acid;(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)pyridine
CID 158598330
2-bromo-3-fluoro-6-(trifluoromethyl)pyridine;3-fluoro-2-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158681092
3-(4-Iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 158834575
2-Bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
CID 159552728
3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 159797718
tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327842
6-Bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride
CID 157328661
5-Bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157376403
6-Bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157392316
3-Bromo-5-pyrazol-1-ylpyridine;2-(2-fluorophenyl)-4-(5-pyrazol-1-yl-3-pyridinyl)pyridine;[2-(2-fluorophenyl)-4-pyridinyl]boronic acid
CID 157419553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 157286556) is 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The canonical SMILES for 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.FC(F)(F)c1cccc(-c2cnn(-c3cccnc3)c2)n1.FC(F)(F)c1cccc(Br)n1.
What is the InChIKey of 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The InChIKey is BAHMXPGFZANCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O2.C14H9F3N4.C6H3BrF3N/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;15-14(16,17)13-5-1-4-12(20-13)10-7-19-21(9-10)11-3-2-6-18-8-11;7-5-3-1-2-4(11-5)6(8,9)10/h5-10H,1-4H3;1-9H;1-3H.
What are the key properties of 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 787.37 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 157286556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).